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Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model
Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model Amin Alibakhshi1,*, Bernd Hartke1 Theoretical Chemistry, Institute for Physical Chemistry, Christian-Albrechts-University, Olshausenstr. 40, 24118 Kiel, Germany Corresponding Author’s email: [email protected] Abstract Theoretical estimation of solvation free energy by continuum solvation models, as a standard approach in computational chemistry, is extensively applied by a broad range of scientific disciplines. Nevertheless, the current widely accepted solvation models are either inaccurate in reproducing experimentally determined solvation free energies or require a number of macroscopic observables which are not always readily available. In the present study, we develop and introduce the Machine- Learning Polarizable Continuum solvation Model (ML-PCM) for a substantial improvement of the predictability of solvation free energy. The performance and reliability of the developed models are validated through a rigorous and demanding validation procedure. The ML-PCM models developed in the present study improve the accuracy of widely accepted continuum solvation models by almost one order of magnitude with almost no additional computational costs. A freely available software is developed and provided for a straightforward implementation of the new approach. Introduction Free energy of solvation is one of the key thermophysical properties in studying thermochemistry in solution, where the majority of real-life chemistry happens. -
A High-Order Boris Integrator
A high-order Boris integrator Mathias Winkela,∗, Robert Speckb,a, Daniel Ruprechta aInstitute of Computational Science, University of Lugano, Switzerland. bJ¨ulichSupercomputing Centre, Forschungszentrum J¨ulich,Germany. Abstract This work introduces the high-order Boris-SDC method for integrating the equations of motion for electrically charged particles in an electric and magnetic field. Boris-SDC relies on a combination of the Boris-integrator with spectral deferred corrections (SDC). SDC can be considered as preconditioned Picard iteration to com- pute the stages of a collocation method. In this interpretation, inverting the preconditioner corresponds to a sweep with a low-order method. In Boris-SDC, the Boris method, a second-order Lorentz force integrator based on velocity-Verlet, is used as a sweeper/preconditioner. The presented method provides a generic way to extend the classical Boris integrator, which is widely used in essentially all particle-based plasma physics simulations involving magnetic fields, to a high-order method. Stability, convergence order and conserva- tion properties of the method are demonstrated for different simulation setups. Boris-SDC reproduces the expected high order of convergence for a single particle and for the center-of-mass of a particle cloud in a Penning trap and shows good long-term energy stability. Keywords: Boris integrator, time integration, magnetic field, high-order, spectral deferred corrections (SDC), collocation method 1. Introduction Often when modeling phenomena in plasma physics, for example particle dynamics in fusion vessels or particle accelerators, an externally applied magnetic field is vital to confine the particles in the physical device [1, 2]. In many cases, such as instabilities [3] and high-intensity laser plasma interaction [4], the magnetic field even governs the microscopic evolution and drives the phenomena to be studied. -
FORCE FIELDS for PROTEIN SIMULATIONS by JAY W. PONDER
FORCE FIELDS FOR PROTEIN SIMULATIONS By JAY W. PONDER* AND DAVIDA. CASEt *Department of Biochemistry and Molecular Biophysics, Washington University School of Medicine, 51. Louis, Missouri 63110, and tDepartment of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037 I. Introduction. ...... .... ... .. ... .... .. .. ........ .. .... .... ........ ........ ..... .... 27 II. Protein Force Fields, 1980 to the Present.............................................. 30 A. The Am.ber Force Fields.............................................................. 30 B. The CHARMM Force Fields ..., ......... 35 C. The OPLS Force Fields............................................................... 38 D. Other Protein Force Fields ....... 39 E. Comparisons Am.ong Protein Force Fields ,... 41 III. Beyond Fixed Atomic Point-Charge Electrostatics.................................... 45 A. Limitations of Fixed Atomic Point-Charges ........ 46 B. Flexible Models for Static Charge Distributions.................................. 48 C. Including Environmental Effects via Polarization................................ 50 D. Consistent Treatment of Electrostatics............................................. 52 E. Current Status of Polarizable Force Fields........................................ 57 IV. Modeling the Solvent Environment .... 62 A. Explicit Water Models ....... 62 B. Continuum Solvent Models.......................................................... 64 C. Molecular Dynamics Simulations with the Generalized Born Model........ -
Vibration Odes 1
Vibration ODEs 1 Vibration problems lead to differential equations with solutions that oscillate in time, typically in a damped or undamped sinusoidal fashion. Such solutions put certain demands on the numerical methods compared to other phenomena whose solutions are monotone or very smooth. Both the frequency and amplitude of the oscillations need to be accurately handled by the numerical schemes. The forthcom- ing text presents a range of different methods, from classical ones (Runge-Kutta and midpoint/Crank-Nicolson methods), to more modern and popular symplectic (ge- ometric) integration schemes (Leapfrog, Euler-Cromer, and Störmer-Verlet meth- ods), but with a clear emphasis on the latter. Vibration problems occur throughout mechanics and physics, but the methods discussed in this text are also fundamen- tal for constructing successful algorithms for partial differential equations of wave nature in multiple spatial dimensions. 1.1 Finite Difference Discretization Many of the numerical challenges faced when computing oscillatory solutions to ODEs and PDEs can be captured by the very simple ODE u00 C u D 0. This ODE is thus chosen as our starting point for method development, implementation, and analysis. 1.1.1 A Basic Model for Vibrations The simplest model of a vibrating mechanical system has the following form: u00 C !2u D 0; u.0/ D I; u0.0/ D 0; t 2 .0; T : (1.1) Here, ! and I are given constants. Section 1.12.1 derives (1.1) from physical prin- ciples and explains what the constants mean. The exact solution of (1.1)is u.t/ D I cos.!t/ : (1.2) © The Author(s) 2017 1 H.P. -
Biomolecularelectrostaticsandsol
Quarterly Reviews of Biophysics 45, 4 (2012), pp. 427–491. f Cambridge University Press 2012 427 doi:10.1017/S003358351200011X Printed in the United States of America Biomolecular electrostatics and solvation: a computational perspective Pengyu Ren1, Jaehun Chun2, Dennis G. Thomas2, Michael J. Schnieders1, Marcelo Marucho3, Jiajing Zhang1 and Nathan A. Baker2* 1 Department of Biomedical Engineering, The University of Texas at Austin, Austin, TX 78712, USA 2 Pacific Northwest National Laboratory, Richland, WA 99352, USA 3 Department of Physics and Astronomy, The University of Texas at San Antonio, San Antonio, TX 78249, USA Abstract. An understanding of molecular interactions is essential for insight into biological systems at the molecular scale. Among the various components of molecular interactions, electrostatics are of special importance because of their long-range nature and their influence on polar or charged molecules, including water, aqueous ions, proteins, nucleic acids, carbohydrates, and membrane lipids. In particular, robust models of electrostatic interactions are essential for understanding the solvation properties of biomolecules and the effects of solvation upon biomolecular folding, binding, enzyme catalysis, and dynamics. Electrostatics, therefore, are of central importance to understanding biomolecular structure and modeling interactions within and among biological molecules. This review discusses the solvation of biomolecules with a computational biophysics view toward describing the phenomenon. While our main focus lies on the computational aspect of the models, we provide an overview of the basic elements of biomolecular solvation (e.g. solvent structure, polarization, ion binding, and non-polar behavior) in order to provide a background to understand the different types of solvation models. 1. -
Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis
Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis To cite this version: Guillaume Jeanmairet, Maximilien Levesque, Daniel Borgis. Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory. Journal of Chemical Theory and Computation, American Chemical Society, 2020, 10.1021/acs.jctc.0c00729. hal-02989427 HAL Id: hal-02989427 https://hal.archives-ouvertes.fr/hal-02989427 Submitted on 5 Nov 2020 HAL is a multi-disciplinary open access L’archive ouverte pluridisciplinaire HAL, est archive for the deposit and dissemination of sci- destinée au dépôt et à la diffusion de documents entific research documents, whether they are pub- scientifiques de niveau recherche, publiés ou non, lished or not. The documents may come from émanant des établissements d’enseignement et de teaching and research institutions in France or recherche français ou étrangers, des laboratoires abroad, or from public or private research centers. publics ou privés. Tackling solvent effects by coupling electronic and molecular Density Functional Theory , Guillaume Jeanmairet,⇤ † Maximilien Levesque,¶ and Daniel Borgis¶ Sorbonne Université, CNRS, Physico-Chimie des Électrolytes et Nanosystèmes † Interfaciaux, PHENIX, F-75005 Paris, France. Réseau sur le Stockage Électrochimique de l’Énergie (RS2E), FR CNRS 3459, 80039 ‡ Amiens Cedex, France PASTEUR, Département de chimie, École normale supérieure, PSL University, Sorbonne ¶ Université, CNRS, 75005 Paris, France Maison de la Simulation, CEA, CNRS, Université Paris-Sud, UVSQ, Université Paris- § Saclay, 91191 Gif-sur-Yvette, France E-mail: [email protected] Abstract Solvation effects can have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglect- ing the role of the solvent or using continuum solvent model ignoring its molecular nature. -
Arxiv:1809.04152V1 [Physics.Chem-Ph] 11 Sep 2018
Modeling Electronic Excited States of Molecules in Solution Tim J. Zuehlsdorff1, a) and Christine M. Isborn1, b) Chemistry and Chemical Biology, University of California Merced, N. Lake Road, CA 95343, USA (Dated: 13 September 2018) The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent configuration, explicit solute-solvent interactions are key to understanding solution-phase reactiv- ity and spectroscopy, simulating accurate inhomogeneous broadening, and predict- ing absorption spectra. In this tutorial review, we give an overview of factors to consider when modeling excited states of molecules interacting with explicit solvent. We provide practical guidelines for sampling solute-solvent configurations, choosing a solvent model, performing the excited state electronic structure calculations, and computing spectral lineshapes. We also present our recent results combining the vertical excitation energies computed from an ensemble of solute-solvent configu- rations with the vibronic spectra obtained from a small number of frozen solvent configurations, resulting in improved simulation of absorption spectra for molecules in solution. The presence of solvent around a molecule affects its energy, properties, dynamics, and reactivity, in both the ground and excited state. Because many excited state phenomena of chemical interest happen in solution and in complex interfacial -
A Position Based Approach to Ragdoll Simulation
LINKÖPING UNIVERSITY Department of Electrical Engineering Master Thesis A Position Based Approach to Ragdoll Simulation Fiammetta Pascucci LITH-ISY-EX- -07/3966- -SE June 2007 LINKÖPING UNIVERSITY Department of Electrical Engineering Master Thesis A position Based Approach to Ragdoll Simulation Fiammetta Pascucci LITH-ISY-EX- -07/3966- -SE June 2007 Supervisor: Ingemar Ragnemalm Examinator: Ingemar Ragnemalm Abstract Create the realistic motion of a character is a very complicated work. This thesis aims to create interactive animation for characters in three dimen- sions using position based approach. Our character is pictured from ragdoll, which is a structure of system particles where all particles are linked by equidistance con- straints. The goal of this thesis is observed the fall in the space of our ragdoll after creating all constraints, as structure, contact and environment constraints. The structure constraint represents all joint constraints which have one, two or three Degree of Freedom (DOF). The contact constraints are represented by collisions between our ragdoll and other objects in the space. Finally, the environment constraints are represented by means of the wall con- straint. The achieved results allow to have a realist fall of our ragdoll in the space. Keywords: Particle System, Verlet’s Integration, Skeleton Animation, Joint Con- straint, Environment Constraint, Skinning, Collision Detection. Acknowledgments I would to thanks all peoples who aid on making my master thesis work. In particular, thanks a lot to the person that most of all has believed in me. This person has always encouraged to go forward, has always given a lot love and help me in difficult movement. -
Exponential Integration for Hamiltonian Monte Carlo
Exponential Integration for Hamiltonian Monte Carlo Wei-Lun Chao1 [email protected] Justin Solomon2 [email protected] Dominik L. Michels2 [email protected] Fei Sha1 [email protected] 1Department of Computer Science, University of Southern California, Los Angeles, CA 90089 2Department of Computer Science, Stanford University, 353 Serra Mall, Stanford, California 94305 USA Abstract butions that generate random walks in sample space. A fraction of these walks aligned with the target distribution is We investigate numerical integration of ordinary kept, while the remainder is discarded. Sampling efficiency differential equations (ODEs) for Hamiltonian and quality depends critically on the proposal distribution. Monte Carlo (HMC). High-quality integration is For this reason, designing good proposals has long been a crucial for designing efficient and effective pro- subject of intensive research. posals for HMC. While the standard method is leapfrog (Stormer-Verlet)¨ integration, we propose For distributions over continuous variables, Hamiltonian the use of an exponential integrator, which is Monte Carlo (HMC) is a state-of-the-art sampler using clas- robust to stiff ODEs with highly-oscillatory com- sical mechanics to generate proposal distributions (Neal, ponents. This oscillation is difficult to reproduce 2011). The method starts by introducing auxiliary sam- using leapfrog integration, even with carefully pling variables. It then treats the negative log density of selected integration parameters and precondition- the variables’ joint distribution as the Hamiltonian of parti- ing. Concretely, we use a Gaussian distribution cles moving in sample space. Final positions on the motion approximation to segregate stiff components of trajectories are used as proposals. the ODE. -
Simple Quantitative Tests to Validate Sampling from Thermodynamic
Simple quantitative tests to validate sampling from thermodynamic ensembles Michael R. Shirts∗ Department of Chemical Engineering, University of Virginia, VA 22904 E-mail: [email protected] Abstract It is often difficult to quantitatively determine if a new molecular simulation algorithm or software properly implements sampling of the desired thermodynamic ensemble. We present some simple statistical analysis procedures to allow sensitive determination of whether a de- sired thermodynamic ensemble is properly sampled. We demonstrate the utility of these tests for model systems and for molecular dynamics simulations in a range of situations, includ- ing constant volume and constant pressure simulations, and describe an implementation of the tests designed for end users. 1 Introduction Molecular simulations, including both molecular dynamics (MD) and Monte Carlo (MC) tech- arXiv:1208.0910v1 [cond-mat.stat-mech] 4 Aug 2012 niques, are powerful tools to study the properties of complex molecular systems. When used to specifically study thermodynamics of such systems, rather than dynamics, the primary goal of molecular simulation is to generate uncorrelated samples from the appropriate ensemble as effi- ciently as possible. This simulation data can then be used to compute thermodynamic properties ∗To whom correspondence should be addressed 1 of interest. Simulations of several different ensembles may be required to simulate some thermo- dynamic properties, such as free energy differences between states. An ever-expanding number of techniques have been proposed to perform more and more sophisticated sampling from com- plex molecular systems using both MD and MC, and new software tools are continually being introduced in order to implement these algorithms and to take advantage of advances in hardware architecture and programming languages. -
Advanced Programming in Engineering Lecture Notes
Advanced Programming in Engineering lecture notes P.J. Visser, S. Luding, S. Srivastava March 13, 2011 Changes 13/3/2011 Added Section 7.4 to 7.7. Added Section 4.4 7/3/2011 Added chapter Chapter 7 23/2/2011 Corrected the equation for the average temperature in terms of micro- scopic quantities, Eq. 3.14. Corrected the equation for the speed distribution in 2D, Eq. 3.19. Added links to sources of `true' random numbers available through the web as footnotes in Section 5.1. Added examples of choices for parameters of the LCG and LFG in Section 5.1.1 and 5.1.2, respectively. Added the chi-square test and correlation functions as ways for testing random numbers in Section 5.1.4. Improved the derivation of the average squared distance of particles in a random walk being linear with time, in Section 5.2.1. Added a discussion of the meaning of the terms in the master equation, in Section 5.2.5. Small changes. 19/2/2011 Corrected the Maxwell-Boltzmann distribution for the speed, Eq. 3.19. 14/2/2011 1 2 Added Chapter 6. 6/2/2011 Verified Eq. 3.15 and added footnote discussing its meaning in case of periodic boundary conditions. Added formula for the radial distribution function in Section 3.4.2, Eq. 3.21. 31/1/2011 Added Chapter 5. 9/1/2010 Corrected labels on the axes in Fig. 3.10, changed U · " and r · σ to U=" and r/σ, respectively. Added truncated version of the Lennard-Jones potential in Section 3.3.1. -
Transport Properties of Fluids: Symplectic Integrators and Their
Fluid Phase Equilibria 183–184 (2001) 351–361 Transport properties of fluids: symplectic integrators and their usefulness J. Ratanapisit a,b, D.J. Isbister c, J.F. Ely b,∗ a Chemical Engineering and Petroleum Refining Department, Colorado School of Mines, Golden, CO 80401, USA b Department of Chemical Engineering, Prince of Songla University, Hat-Yai, Songkla 90110, Thailand c School of Physics, University College, University of New South Wales, ADFA, Canberra, ACT 2600, Australia Abstract An investigation has been carried out into the effectiveness of using symplectic/operator splitting generated algorithms for the evaluation of transport coefficients in Lennard–Jones fluids. Equilibrium molecular dynamics is used to revisit the Green–Kubo calculation of these transport coefficients through integration of the appropriate correlation functions. In particular, an extensive series of equilibrium molecular dynamic simulations have been per- formed to investigate the accuracy, stability and efficiency of second-order explicit symplectic integrators: position Verlet, velocity Verlet, and the McLauchlan–Atela algorithms. Comparisons are made to nonsymplectic integrators that include the fourth-order Runge–Kutta and fourth-order Gear predictor–corrector methods. These comparisons were performed based on several transport properties of Lennard–Jones fluids: self-diffusion, shear viscosity and thermal conductivity. Because transport properties involve long time simulations to obtain accurate evaluations of their numerical values, they provide an excellent basis to study the accuracy and stability of the SI methods. To our knowledge, previous studies on the SIs have only looked at the thermodynamic energy using a simple model fluid. This study presents realistic, but perhaps the simplest simulations possible to test the effect of the integrators on the three main transport properties.